Methyl 2-methylbutyrate - CAS 868-57-5

Catalog:	BB038096
Product Name:	Methyl 2-methylbutyrate
CAS:	868-57-5
Synonyms:	methyl 2-methylbutanoate

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Computed Properties

IUPAC Name:	methyl 2-methylbutanoate
Description:	Methyl 2-methylbutyrate (CAS# 868-57-5) is a volatile compound found in pineapples.
Molecular Weight:	116.16
Molecular Formula:	C6H12O2
Canonical SMILES:	CCC(C)C(=O)OC
InChI:	InChI=1S/C6H12O2/c1-4-5(2)6(7)8-3/h5H,4H2,1-3H3
InChI Key:	OCWLYWIFNDCWRZ-UHFFFAOYSA-N
Boiling Point:	113 ℃
Flash Point:	19.4°C
Density:	0.885 g/cm³
Solubility:	water, 3172 mg/L @ 25 °C (est)
Appearance:	Colorless transparent liquid
MDL:	MFCD00009335
LogP:	1.20550
Refractive Index:	1.394

Publication Number	Title	Priority Date
WO-2021052353-A1	Hydroxamic acid derivative, preparation method therefor and application thereof	20190919
WO-2021046916-A1	Flavor composition and electronic cigarette liquid comprising said flavor composition	20190912
WO-2021046924-A1	Flavor composition and e-liquid comprising flavor composition	20190912
WO-2021028908-A1	Methods for preventing an immunoglobulin e-related disease	20190811
WO-2021017137-A1	Chewing gum, e-liquid and use thereof	20190726

PMID	Publication Date	Title	Journal
22716902	20120620	Molecular analysis of volatile metabolites released specifically by Staphylococcus aureus and Pseudomonas aeruginosa	BMC microbiology
22497266	20120502	Identification of aroma-active compounds in Jiashi muskmelon juice by GC-O-MS and OAV calculation	Journal of agricultural and food chemistry
22224870	20120301	Production of volatile organic compounds by mycobacteria	FEMS microbiology letters
22837701	20120101	Aroma volatile compounds from two fresh pineapple varieties in China	International journal of molecular sciences
22026593	20111214	Evaluation of volatiles from two subtropical strawberry cultivars using GC-olfactometry, GC-MS odor activity values, and sensory analysis	Journal of agricultural and food chemistry

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GHS Hazard Statement:	H225 (97.6%): Highly Flammable liquid and vapor [Danger Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P264, P280, P302+P352, P303+P361+P353, P305+P351+P338, P321, P332+P313, P337+P313, P362, P370+P378, P403+P235, and P501
Signal Word:	Danger

Complexity:	78.6
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	116.083729621
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	116.083729621
Rotatable Bond Count:	3
Topological Polar Surface Area:	26.3 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5